MMsINC Database Search


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MMsINC code: MMs01278676

Type: Neutral
Formula: C₂₀H₂₀ClN₃OS

SMILES:

Clc1ccccc1N1CCN(CC1)C(=O)CCc1sc2c(n1)cccc2

InChI:

InChI=1/C20H20ClN3OS/c21-15-5-1-3-7-17(15)23-11-13-24(14-12-23)20(25)10-9-19-22-16-6-2-4-8-18(16)26-19/h1-8H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.102 kcal/mol

Physical Properties
Molecular Weight: 385.919 g/mol	logS: -4.49022	SlogP: 4.23107	Reactive groups: 0

Topological Properties
Globularity: 0.0546868	Sterimol/B1: 2.38221	Sterimol/B2: 3.16714	Sterimol/B3: 4.83501
Sterimol/B4: 6.73921	Sterimol/L: 19.1558

Surface and Volume Properties
Accessible surface: 650.616	Positive charged surface: 377.428	Negative charged surface: 273.188	Volume: 356.375
Hydrophobic surface: 589.952	Hydrophilic surface: 60.664

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.